A1CV4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.37Å | 1.43Å | |
| N2 | C1 | sing | 1.35Å | 1.36Å | |
| C1 | S1 | doub | 1.71Å | 1.68Å | |
| C1 | N3 | sing | 1.35Å | 1.34Å | |
| N3 | C2 | sing | 1.40Å | 1.42Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | F1 | sing | 1.35Å | 1.36Å | |
| C5 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | F2 | sing | 1.35Å | 1.35Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | N2 | C1 | 124.5° | 120.0° |
| N2 | N1 | H1 | 109.5° | 111.0° |
| N2 | N1 | H2 | 109.5° | 111.0° |
| N1 | N2 | H3 | 117.8° | 120.0° |
| N2 | C1 | S1 | 118.7° | 120.0° |
| N2 | C1 | N3 | 114.2° | 120.0° |
| C1 | N2 | H3 | 117.8° | 120.0° |
| S1 | C1 | N3 | 127.0° | 120.0° |
| C1 | N3 | C2 | 131.1° | 120.0° |
| C1 | N3 | H4 | 114.5° | 120.1° |
| N3 | C2 | C3 | 128.0° | 120.0° |
| N3 | C2 | C7 | 114.7° | 120.1° |
| C2 | N3 | H4 | 114.4° | 120.0° |
| C2 | C3 | C4 | 120.2° | 119.9° |
| C3 | C2 | C7 | 117.3° | 119.9° |
| C2 | C3 | H5 | 119.9° | 120.0° |
| C3 | C4 | C5 | 119.0° | 120.1° |
| C4 | C3 | H5 | 119.9° | 120.0° |
| C3 | C4 | H6 | 120.5° | 119.9° |
| C4 | C5 | F1 | 119.0° | 119.9° |
| C4 | C5 | C6 | 123.0° | 120.1° |
| C5 | C4 | H6 | 120.5° | 120.0° |
| F1 | C5 | C6 | 118.0° | 120.0° |
| C5 | C6 | C7 | 116.4° | 120.0° |
| C5 | C6 | H7 | 121.8° | 120.0° |
| C6 | C7 | C2 | 124.0° | 119.9° |
| C6 | C7 | F2 | 118.6° | 120.1° |
| C7 | C6 | H7 | 121.8° | 120.0° |
| C2 | C7 | F2 | 117.4° | 120.0° |
| H1 | N1 | H2 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | N2 | C1 | H3 | 180.0° | 180.0° |
| N1 | N2 | C1 | S1 | 179.3° | 180.0° |
| N1 | N2 | C1 | N3 | 3.1° | 0.3° |
| N2 | N1 | H1 | H2 | 120.0° | 124.0° |
| N2 | C1 | S1 | N3 | 177.3° | 179.7° |
| N2 | C1 | N3 | C2 | 172.5° | 175.4° |
| C1 | N2 | N1 | H1 | 180.0° | 56.0° |
| C1 | N2 | N1 | H2 | 60.0° | 180.0° |
| N2 | C1 | N3 | H4 | 7.5° | 4.6° |
| S1 | C1 | N3 | C2 | 10.1° | 4.3° |
| S1 | C1 | N2 | H3 | 0.7° | 0.0° |
| S1 | C1 | N3 | H4 | 169.9° | 175.7° |
| C1 | N3 | C2 | H4 | 180.0° | 180.0° |
| C1 | N3 | C2 | C3 | 104.1° | 47.3° |
| C1 | N3 | C2 | C7 | 78.5° | 132.9° |
| N3 | C1 | N2 | H3 | 176.9° | 179.7° |
| N3 | C2 | C3 | C7 | 177.4° | 179.8° |
| N3 | C2 | C3 | C4 | 179.8° | 179.7° |
| N3 | C2 | C7 | C6 | 179.4° | 179.8° |
| N3 | C2 | C7 | F2 | 1.1° | 0.2° |
| N3 | C2 | C3 | H5 | 0.1° | 0.2° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.0° | 0.0° |
| C3 | C2 | C7 | C6 | 1.6° | 0.0° |
| C3 | C2 | C7 | F2 | 178.9° | 180.0° |
| C2 | C3 | C4 | H6 | 178.0° | 180.0° |
| C3 | C2 | N3 | H4 | 75.9° | 132.7° |
| C3 | C4 | C5 | H6 | 180.0° | 180.0° |
| C3 | C4 | C5 | F1 | 179.5° | 179.9° |
| C3 | C4 | C5 | C6 | 0.7° | 0.1° |
| C4 | C3 | C2 | C7 | 2.4° | 0.1° |
| C4 | C5 | F1 | C6 | 179.8° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.1° |
| C5 | C4 | C3 | H5 | 178.0° | 180.0° |
| C4 | C5 | C6 | H7 | 179.8° | 179.9° |
| F1 | C5 | C6 | C7 | 179.7° | 180.0° |
| F1 | C5 | C4 | H6 | 0.5° | 0.0° |
| F1 | C5 | C6 | H7 | 0.3° | 0.1° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.3° | 0.1° |
| C5 | C6 | C7 | F2 | 179.8° | 179.9° |
| C6 | C5 | C4 | H6 | 179.3° | 179.9° |
| C6 | C7 | C2 | F2 | 179.5° | 180.0° |
| C7 | C2 | C3 | H5 | 177.5° | 180.0° |
| C2 | C7 | C6 | H7 | 179.7° | 180.0° |
| C7 | C2 | N3 | H4 | 101.5° | 47.1° |
| F2 | C7 | C6 | H7 | 0.2° | 0.0° |
| H5 | C3 | C4 | H6 | 2.0° | 0.0° |
| H1 | N1 | N2 | H3 | 0.0° | 123.9° |
| H2 | N1 | N2 | H3 | 120.0° | 0.0° |
